GENERAL INFO

Title: 000072898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -440.613608480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0887 -1.5152 -0.4139 1.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5642 -53.1508 -71.1074 -3.1355 -0.7015 1.4384

JOB |

Energies

Energy Value Units
SCF Done: -440.613611470 Eh
Zero-point correction 0.161005 Eh
Thermal correction to Energy 0.169522 Eh
Thermal correction to Enthalpy 0.170467 Eh
Thermal correction to Gibbs Free Energy 0.126834 Eh
Sum of electronic and zero-point Energies -440.452606 Eh
Sum of electronic and thermal Energies -440.444089 Eh
Sum of electronic and thermal Enthalpies -440.443145 Eh
Sum of electronic and thermal Free Energies -440.486778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0794 -1.5223 -0.3889 1.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5236 -53.1996 -71.1564 -3.1531 -0.6245 1.1162

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